1-methyl-4-(2,4,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 759921
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1c(cc(cc1C)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H29N3O3S/c1-14-11-15(2)18(16(3)12-14)26(24,25)22-10-9-21(4)19(13-22)6-5-17(23)20-8-7-19/h11-12H,5-10,13H2,1-4H3,(H,20,23)
• InChIKey: YYUGGONJVMMKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2,4,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(2,4,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(mesitylsulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.200129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06887052
• LogD (pH = 7.4): 1.5185872
• Log P: 1.7063737
• 摩尔折射率: 103.8971 cm^3
• 极化性: 40.602165 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1